GENERAL INFO

Title: 000261861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26O3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -963.998054757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8637 -0.3742 0.9299 3.0341

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6525 -124.5444 -133.2180 20.5975 -5.4515 2.3600

JOB |

Energies

Energy Value Units
SCF Done: -963.998065015 Eh
Zero-point correction 0.409617 Eh
Thermal correction to Energy 0.429997 Eh
Thermal correction to Enthalpy 0.430941 Eh
Thermal correction to Gibbs Free Energy 0.362979 Eh
Sum of electronic and zero-point Energies -963.588448 Eh
Sum of electronic and thermal Energies -963.568068 Eh
Sum of electronic and thermal Enthalpies -963.567124 Eh
Sum of electronic and thermal Free Energies -963.635086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8696 -0.4650 -0.8677 3.0337

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1628 -125.5658 -132.8097 -22.0046 -3.6688 -2.4316

Report data Creative Commons License
This HTML file Creative Commons License